# nAt nEla nElb nCore nRyd
  3   5     5   0     0
# Znuc   x            y           z
O    0.0    0.0    0.226200217
H    0.0    1.43921542      -0.904422923
H    0.0    -1.43921542     -0.904422923

  O      0.           0.          -0.13209669
  H      0.           1.43152878 0.97970006
  H      0.          -1.43152878 0.97970006